logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05985940

 MMsINC code: MMs03477970
Type: Tautomer
Formula: C21H23N3O4
SMILES:   Oc1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,18,25-26H,4,11-12H2,1-2H3/b19-17+/t18-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=100.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.34217  SlogP: 2.2561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0970561  Sterimol/B1: 2.37222  Sterimol/B2: 3.7192  Sterimol/B3: 5.30522
  Sterimol/B4: 7.80326  Sterimol/L: 16.9828 
 
 Surface and Volume Properties
  Accessible surface: 636.861  Positive charged surface: 482.46  Negative charged surface: 154.401  Volume: 363.375
  Hydrophobic surface: 473.174  Hydrophilic surface: 163.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03477967
PUBCHEM-ZINC05985940